(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine

C25H42BrClFN5 — CID 143279691

IUPAC(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine
SMILESCCC1CN(C/C(Cl)=C\C(=C/NC)CN)CCN1C1CCN(C/C(C)=C(F)/C=C(\C)Br)CC1
InChIInChI=1S/C25H42BrClFN5/c1-5-23-18-32(17-22(27)13-21(14-29)15-30-4)10-11-33(23)24-6-8-31(9-7-24)16-19(2)25(28)12-20(3)26/h12-13,15,23-24,30H,5-11,14,16-18,29H2,1-4H3/b20-12+,21-15+,22-13+,25-19-
InChIKeyVKNGKXXBUZAGJY-MUVWMRAHSA-N
MW547.00 g/mol
LogP4.57
Rot. Bonds10

About (E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine

(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine (PubChem CID 143279691) has the molecular formula C25H42BrClFN5 and a molecular weight of 547.00 g/mol. Its IUPAC name is (E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine.

Molecular Properties

Compound Name(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine
PubChem CID143279691
Molecular FormulaC25H42BrClFN5
Molecular Weight547.00 g/mol
Exact Mass545.23
IUPAC Name(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine
SMILESCCC1CN(C/C(Cl)=C\C(=C/NC)CN)CCN1C1CCN(C/C(C)=C(F)/C=C(\C)Br)CC1
InChIInChI=1S/C25H42BrClFN5/c1-5-23-18-32(17-22(27)13-21(14-29)15-30-4)10-11-33(23)24-6-8-31(9-7-24)16-19(2)25(28)12-20(3)26/h12-13,15,23-24,30H,5-11,14,16-18,29H2,1-4H3/b20-12+,21-15+,22-13+,25-19-
InChIKeyVKNGKXXBUZAGJY-MUVWMRAHSA-N
XLogP4.57
TPSA47.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.00
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine with MolForge

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Launch Full Analysis

Related Compounds

(E)-2-[(Z)-3-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-2-methylprop-1-enyl]prop-1-ene-1,3-diamine
CID 143279597
(1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine
CID 143280113
acetylene;(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine
CID 143279690
(1Z,3E,5E)-5-chloro-4-[3-ethyl-4-(1-ethylpiperidin-4-yl)piperazin-1-yl]hepta-1,3,5-triene-1,2-diamine;(3E)-4-fluoro-3,6-dimethylhepta-1,3,5-triene
CID 143280098

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine?
The IUPAC name of (E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine (CID 143279691) is (E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine.
What is the SMILES notation for (E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine?
The canonical SMILES for (E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine is CCC1CN(C/C(Cl)=C\C(=C/NC)CN)CCN1C1CCN(C/C(C)=C(F)/C=C(\C)Br)CC1.
What is the InChIKey of (E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine?
The InChIKey is VKNGKXXBUZAGJY-MUVWMRAHSA-N. The full InChI is InChI=1S/C25H42BrClFN5/c1-5-23-18-32(17-22(27)13-21(14-29)15-30-4)10-11-33(23)24-6-8-31(9-7-24)16-19(2)25(28)12-20(3)26/h12-13,15,23-24,30H,5-11,14,16-18,29H2,1-4H3/b20-12+,21-15+,22-13+,25-19-.
What are the key properties of (E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine?
(E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine has a molecular weight of 547.00 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-3-[4-[1-[(2Z,4E)-5-bromo-3-fluoro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-chloroprop-1-enyl]-N-methylprop-1-ene-1,3-diamine is sourced from PubChem (CID 143279691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).